Results 11 to 20 of about 1,354 (166)

Remote substituent effects on catalytic activity of metal-organic frameworks: a linker orbital energy model

npj Computational Materials, 2023
The Hammett equation is commonly used to theoretically depict the remote electronic effects of substituents on catalytic activities of metal nodes of metal-organic frameworks (MOFs).
Zhenzhen Wang, Huan Meng, Xuejiao J. Gao, Jia-Jia Zheng, Xingfa Gao   +4 more
doaj   +1 more source

Reduction Potential Predictions for Thirty-Seven 1,4-di-N-Oxide Quinoxaline-2-Carboxamide Derivatives with Anti-Tuberculosis Activity

Compounds, 2023
The ability for density functional theory with the B3LYP functional with the lanl2dz basis set to predict the 1st (Wave 1) and 2nd (Wave 2) reductions of the diazine ring in a series of thirty-seven (37) 1,4-di-N-oxide quinoxaline-2-carboxamide ...
Faranak Pooladian, Philip W. Crawford, Jonathan M. Kessler, Garrett R. Casey, Christina M. Ragain   +4 more
doaj   +1 more source

Non-associative Behavior of Thiophenols: Trouton’s Rule, Ramsey-Shields- Eötvös Equation and Application of Hammett Equation to the Surface Tension Data

Educación Química, 2019
Non-associative behavior of thiophenols is explained on the basis of Trouton’s rule, proton acceptor-donor cites and application of Hammett equation to the surface tension data of thiophenols.
R. Sanjeev, David Geelan, V. Jagannadham
doaj   +1 more source

Estratégias para estudo das correlações de energia livre em acoplamento aril-aril de Suzuki: elucidando ciclos catalíticos através da equação de Hammett

Química Nova, 2012
The present work deals with the study of the correlation of free-energy developed in a catalytic system for Suzuki coupling, by way of the Hammett equation.
Gilber Ricardo Rosa
doaj   +1 more source

An Easy Synthesis of Monofluorinated Derivatives of Pyrroles from β-Fluoro-β-Nitrostyrenes

Molecules, 2021
The catalyst-free conjugate addition of pyrroles to β-Fluoro-β-nitrostyrenes was investigated. The reaction was found to proceed under solvent-free conditions to form 2-(2-Fluoro-2-nitro-1-arylethyl)-1H-pyrroles.
Alexander S. Aldoshin, Andrey A. Tabolin, Sema L. Ioffe, Valentine G. Nenajdenko   +3 more
doaj   +1 more source

Assessing the nucleophilic character of 2-amino-4-arylthiazoles through coupling with 4,6-dinitrobenzofuroxan: Experimental and theoretical approaches based on structure-reactivity relationships

Journal of Saudi Chemical Society, 2020
A kinetic study of the reactions of potentially bioactive 2-amino-4-arylthiazoles with highly reactive 4,6-dinitrobenzofuroxan (DNBF) is reported herein in acetonitrile solution. The complexation reaction was followed by recording the UV–vis spectra with
Reem A. Alenzi, Nizar El Guesmi, Mohamed R. Shaaban, Basim H. Asghar, Thoraya A. Farghaly   +4 more
doaj   +1 more source

Synthesis, Acidity Constants and Tautomeric Structure of the Diazonium Coupling Products of 2-(Benzylsulfanyl)-7H-purin-6-one in Its Ground and Excited States

Molecules, 2011
A series of new 8-arylhydrazono-2-(benzylsulfanyl)-7H-purin-6-ones 6 were synthesized, their electronic absorption spectra in different organic solvents of varying polarities were investigated and their acid dissociation constants in both the ground and ...
Hosam A. Saad, Farag M. Altalbawy, Elham S. Darwish, Mosselhi A. Mosselhi   +3 more
doaj   +1 more source

Substituent Effects on NMR Spectroscopy of 2,2-Dimethylchroman-4-one Derivatives: Experimental and Theoretical Studies

Molecules, 2020
The attribution of 1H and 13C NMR signals of a library of 5-, 6- and 7-substituted 2,2-dimethylchroman-4-one derivatives is reported. Substituent effects were interpreted in terms of the Hammett equation, showing a good correlation for carbons para- to ...
Daniela Iguchi, Davide Ravelli, Rosa Erra-Balsells, Sergio M. Bonesi   +3 more
doaj   +1 more source

Kinetic Analysis of Transmetalation at Prototypical Nickel(II) Catalyst Species: Rates, Mechanisms, and Implications for Catalysis

Angewandte Chemie, EarlyView.
A 31P{1H} NMR method enabling direct measurement of transmetalation at Ni(II) is disclosed, providing an extensive kinetic dataset. Rates span five orders of magnitude and exhibit strong ligand dependence, with monodentate ligands promoting transmetalation.
Nicholas S. D. Solomon, Xuechun Huang, Christopher Richardson, Sinead T. Keaveney   +3 more
wiley   +2 more sources

Tuning the acidity of halloysite by polyionic liquid to develop an efficient catalyst for the conversion of fructose to 5-hydroxymethylfurfural

Scientific Reports, 2023
In an attempt to prepare a low-cost and efficient acidic heterogeneous catalyst for the conversion of fructose to 5-hydroxymethylfurfural under mild reaction conditions, the acidity of halloysite was improved by covalent grafting of an acidic polyionic ...
Samahe Sadjadi, Soheila Yaghoubi, Xuemin Zhong, Peng Yuan, Majid M. Heravi   +4 more
doaj   +1 more source